added kinetic entry

ReactionMechanismGenerator · Oct 26, 2023 · 29b0247 · 29b0247
1 parent 89e4a7d
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diff --git a/input/kinetics/libraries/2BF_kinetics/dictionary.txt b/input/kinetics/libraries/2BF_kinetics/dictionary.txt
@@ -507,4 +507,59 @@ multiplicity 2
 19 H u0 p0 c0 {8,S}
 20 H u0 p0 c0 {9,S}
 
+R1_22
+multiplicity 2
+1  O u0 p2 c0 {5,S} {9,S}
+2  C u0 p0 c0 {3,S} {4,S} {10,S} {11,S}
+3  C u0 p0 c0 {2,S} {6,S} {12,S} {13,S}
+4  C u0 p0 c0 {2,S} {14,S} {15,S} {16,S}
+5  C u0 p0 c0 {1,S} {6,D} {7,S}
+6  C u0 p0 c0 {3,S} {5,D} {17,S}
+7  C u0 p0 c0 {5,S} {8,D} {18,S}
+8  C u0 p0 c0 {7,D} {9,S} {19,S}
+9  C u1 p0 c0 {1,S} {8,S} {20,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {8,S}
+20 H u0 p0 c0 {9,S}
+
+R2_22
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u1 p2 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+P1_22
+1  O u0 p2 c0 {6,S} {9,S}
+2  C u0 p0 c0 {3,S} {4,S} {12,S} {13,S}
+3  C u0 p0 c0 {2,S} {5,S} {10,S} {11,S}
+4  C u0 p0 c0 {2,S} {6,S} {14,S} {15,S}
+5  C u0 p0 c0 {3,S} {16,S} {17,S} {18,S}
+6  C u0 p0 c0 {1,S} {4,S} {7,D}
+7  C u0 p0 c0 {6,D} {8,S} {19,S}
+8  C u0 p0 c0 {7,S} {9,D} {20,S}
+9  C u0 p0 c0 {1,S} {8,D} {21,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {5,S}
+18 H u0 p0 c0 {5,S}
+19 H u0 p0 c0 {7,S}
+20 H u0 p0 c0 {8,S}
+21 H u0 p0 c0 {9,S}
+
+P2_22
+1 O u0 p2 c0 {2,D}
+2 O u0 p2 c0 {1,D}
 
diff --git a/input/kinetics/libraries/2BF_kinetics/reactions.py b/input/kinetics/libraries/2BF_kinetics/reactions.py
@@ -516,7 +516,51 @@
 """,
 )
 
+entry(
+    index = 11,
+    label = "R1_22 + R2_22 <=> P1_22 + P2_22",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(0.0012455,'cm^3/(mol*s)'), n=3.61814, Ea=(21.8068,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+    longDesc = 
+"""
+TS method summary for TS0 in R1 + R2 <=> P1 + P2:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
 
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+O       1.83236300    0.60869400   -0.20943400
+C      -2.33237200    1.62600600   -0.76355500
+C      -1.00309500    0.85415800   -0.79895800
+C      -3.51112600    0.81767800   -0.21077300
+C       0.93755000    0.46616000    0.81643400
+C      -0.47414200    0.38263300    0.49545200
+C       1.62135700    0.38872800    2.00552800
+C       3.00546800    0.49878700    1.69154600
+C       3.07533400    0.62684800    0.33733600
+H      -2.19993000    2.54732200   -0.18395000
+H      -2.56250300    1.93716500   -1.78720700
+H      -0.23501500    1.36855300   -1.37968400
+H      -1.20789700   -0.09827400   -1.41208400
+H      -3.37050300    0.55031500    0.84073000
+H      -4.43883100    1.39141300   -0.27792500
+H      -3.63489000   -0.11154900   -0.77168100
+H      -1.10734400    0.53846200    1.36845400
+H       1.17883800    0.26739300    2.98158700
+H       3.83747500    0.48597900    2.37697400
+H       3.89127700    0.73943100   -0.35632100
+O      -1.06421500   -1.95011300   -0.12993300
+O      -1.45839600   -1.71348600   -1.34946000
+H      -0.68037900   -0.89680000    0.36191900
+
+1D rotors:
+pivots: [2, 4], dihedral: [3, 2, 4, 14], rotor symmetry: 3, max scan energy: 12.14 kJ/mol
+pivots: [2, 3], dihedral: [4, 2, 3, 6], rotor symmetry: 1, max scan energy: 18.52 kJ/mol
+* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+""",
+)